[(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 504303
• Molecular Formular: C21H23N3
• Molecular Mass: 317.42742
• Monoisotopic Mass: 317.18919775
• SMILES: c1(ncc(cn1)CNCc1c(ccc(c1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(c(c1)CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H23N3/c1-15-5-4-6-19(9-15)21-23-12-18(13-24-21)11-22-14-20-10-16(2)7-8-17(20)3/h4-10,12-13,22H,11,14H2,1-3H3
• InChIKey: JEOYEEXEHHZUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [(2,5-dimethylphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: (2,5-dimethylbenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3088653
• LogD (pH = 7.4): 4.026166
• Log P: 5.147349
• Molar Refractivity: 111.1176 cm^3
• Polarizability: 39.00327 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -3.72
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5